|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||A Computational Framework for Predicting Failure Behavior of 2D Tin+1Cn Materials
||Ning Zhang, Mohsen Asle Zaeem
|On-Site Speaker (Planned)
MXenes (Mn+1XnTx) is a new family of 2D materials combining excellent metallic conductivity, hydrophilic surfaces, and mechanical properties. However, nanoscale simulations of these materials are very limited due to unavailability of interatomic potentials suitable for 2D nanostructures. In this work, by fitting to experimental and/or DFT data, for the first time, a modified embedded-atom method (MEAM) interatomic potential for 2D Tin+1Cn is developed. Molecular dynamics (MD) simulations demonstrate that its tensile fracture behavior is primarily dependent on the layer thickness, and secondarily on the lateral size. In uniaxial tensile loading of Ti2C flake a phase transformation is detected followed by dislocation nucleation and propagation. DFT calculations show that the transformed new phase is a metastable phase, which transforms back to the original phase after full relaxation. Ti3C2 and Ti4C3 show more brittle fracture behavior. With the increase of lateral size up to 0.1 micron, all Tin+1Cn cases become brittle.
||Planned: Supplemental Proceedings volume